USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 152 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 16 THR OG1 : rot 65:sc= 0.755 USER MOD Set 1.2: A 18 SER OG : rot -142:sc= 1.03 USER MOD Set 1.3: A 23 THR OG1 : rot -110:sc= 1.87 USER MOD Single : A 1 CYS N :NH3+ -171:sc= 0.00465 (180deg=-0.0585) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.61! K(o=-1.6!,f=-0.00031) USER MOD Single : A 12 THR OG1 : rot 93:sc= 1.28 USER MOD Single : A 25 ASN : amide:sc= -0.83 K(o=-0.83,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.853 2.020 -5.583 1.00 0.00 N ATOM 2 CA CYS A 1 4.254 0.627 -5.474 1.00 0.00 C ATOM 3 C CYS A 1 3.887 -0.126 -6.740 1.00 0.00 C ATOM 4 O CYS A 1 4.477 -1.156 -7.051 1.00 0.00 O ATOM 5 CB CYS A 1 3.568 -0.021 -4.263 1.00 0.00 C ATOM 6 SG CYS A 1 3.609 1.028 -2.776 1.00 0.00 S ATOM 0 H1 CYS A 1 4.242 2.557 -4.782 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.215 2.417 -6.474 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.815 2.084 -5.571 1.00 0.00 H new ATOM 0 HA CYS A 1 5.335 0.582 -5.339 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.531 -0.243 -4.516 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.053 -0.972 -4.043 1.00 0.00 H new ATOM 11 N GLY A 2 2.878 0.384 -7.450 1.00 0.00 N ATOM 12 CA GLY A 2 2.413 -0.282 -8.653 1.00 0.00 C ATOM 13 C GLY A 2 1.824 -1.618 -8.278 1.00 0.00 C ATOM 14 O GLY A 2 1.915 -2.597 -9.016 1.00 0.00 O ATOM 0 H GLY A 2 2.379 1.241 -7.213 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.666 0.331 -9.158 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.239 -0.417 -9.352 1.00 0.00 H new ATOM 18 N GLU A 3 1.254 -1.637 -7.085 1.00 0.00 N ATOM 19 CA GLU A 3 0.671 -2.826 -6.510 1.00 0.00 C ATOM 20 C GLU A 3 -0.699 -2.519 -5.927 1.00 0.00 C ATOM 21 O GLU A 3 -0.947 -1.411 -5.442 1.00 0.00 O ATOM 22 CB GLU A 3 1.607 -3.343 -5.417 1.00 0.00 C ATOM 23 CG GLU A 3 1.060 -4.501 -4.613 1.00 0.00 C ATOM 24 CD GLU A 3 2.054 -5.023 -3.603 1.00 0.00 C ATOM 25 OE1 GLU A 3 2.589 -4.219 -2.808 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.296 -6.240 -3.586 1.00 0.00 O ATOM 0 H GLU A 3 1.185 -0.815 -6.486 1.00 0.00 H new ATOM 0 HA GLU A 3 0.544 -3.585 -7.282 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.546 -3.649 -5.877 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.838 -2.523 -4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.154 -4.185 -4.096 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.776 -5.307 -5.289 1.00 0.00 H new ATOM 33 N THR A 4 -1.573 -3.502 -5.971 1.00 0.00 N ATOM 34 CA THR A 4 -2.913 -3.356 -5.439 1.00 0.00 C ATOM 35 C THR A 4 -3.091 -4.196 -4.191 1.00 0.00 C ATOM 36 O THR A 4 -2.600 -5.320 -4.120 1.00 0.00 O ATOM 37 CB THR A 4 -3.989 -3.778 -6.449 1.00 0.00 C ATOM 38 OG1 THR A 4 -3.682 -5.077 -6.974 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.115 -2.774 -7.585 1.00 0.00 C ATOM 0 H THR A 4 -1.378 -4.419 -6.373 1.00 0.00 H new ATOM 0 HA THR A 4 -3.034 -2.297 -5.210 1.00 0.00 H new ATOM 0 HB THR A 4 -4.945 -3.812 -5.927 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.373 -5.342 -7.617 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.886 -3.106 -8.280 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.387 -1.799 -7.180 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.163 -2.697 -8.109 1.00 0.00 H new ATOM 47 N CYS A 5 -3.830 -3.676 -3.231 1.00 0.00 N ATOM 48 CA CYS A 5 -4.092 -4.424 -2.014 1.00 0.00 C ATOM 49 C CYS A 5 -5.571 -4.722 -1.920 1.00 0.00 C ATOM 50 O CYS A 5 -6.202 -4.539 -0.883 1.00 0.00 O ATOM 51 CB CYS A 5 -3.593 -3.705 -0.757 1.00 0.00 C ATOM 52 SG CYS A 5 -4.456 -2.160 -0.332 1.00 0.00 S ATOM 0 H CYS A 5 -4.256 -2.750 -3.267 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.532 -5.358 -2.067 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.676 -4.389 0.087 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.533 -3.484 -0.885 1.00 0.00 H new ATOM 57 N VAL A 6 -6.110 -5.192 -3.032 1.00 0.00 N ATOM 58 CA VAL A 6 -7.519 -5.544 -3.120 1.00 0.00 C ATOM 59 C VAL A 6 -7.859 -6.575 -2.046 1.00 0.00 C ATOM 60 O VAL A 6 -8.960 -6.583 -1.498 1.00 0.00 O ATOM 61 CB VAL A 6 -7.878 -6.101 -4.513 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.385 -6.201 -4.679 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.276 -5.234 -5.610 1.00 0.00 C ATOM 0 H VAL A 6 -5.588 -5.340 -3.895 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.104 -4.638 -2.961 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.457 -7.103 -4.598 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.617 -6.596 -5.668 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.791 -6.867 -3.918 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.829 -5.212 -4.570 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.541 -5.644 -6.584 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.664 -4.219 -5.526 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.191 -5.217 -5.506 1.00 0.00 H new ATOM 73 N GLY A 7 -6.883 -7.421 -1.732 1.00 0.00 N ATOM 74 CA GLY A 7 -7.067 -8.424 -0.704 1.00 0.00 C ATOM 75 C GLY A 7 -6.481 -7.983 0.626 1.00 0.00 C ATOM 76 O GLY A 7 -6.177 -8.813 1.481 1.00 0.00 O ATOM 0 H GLY A 7 -5.964 -7.428 -2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.131 -8.629 -0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.597 -9.356 -1.017 1.00 0.00 H new ATOM 80 N GLY A 8 -6.320 -6.668 0.794 1.00 0.00 N ATOM 81 CA GLY A 8 -5.773 -6.120 2.025 1.00 0.00 C ATOM 82 C GLY A 8 -4.365 -6.597 2.300 1.00 0.00 C ATOM 83 O GLY A 8 -4.012 -6.886 3.442 1.00 0.00 O ATOM 0 H GLY A 8 -6.562 -5.969 0.091 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.779 -5.032 1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.416 -6.399 2.860 1.00 0.00 H new ATOM 87 N THR A 9 -3.557 -6.689 1.255 1.00 0.00 N ATOM 88 CA THR A 9 -2.187 -7.150 1.395 1.00 0.00 C ATOM 89 C THR A 9 -1.274 -6.523 0.347 1.00 0.00 C ATOM 90 O THR A 9 -1.681 -6.312 -0.795 1.00 0.00 O ATOM 91 CB THR A 9 -2.118 -8.686 1.279 1.00 0.00 C ATOM 92 OG1 THR A 9 -3.289 -9.177 0.608 1.00 0.00 O ATOM 93 CG2 THR A 9 -1.999 -9.336 2.649 1.00 0.00 C ATOM 0 H THR A 9 -3.828 -6.450 0.301 1.00 0.00 H new ATOM 0 HA THR A 9 -1.842 -6.843 2.382 1.00 0.00 H new ATOM 0 HB THR A 9 -1.230 -8.944 0.701 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.239 -10.153 0.536 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.952 -10.419 2.535 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.093 -8.984 3.141 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.867 -9.072 3.254 1.00 0.00 H new ATOM 101 N CYS A 10 -0.043 -6.236 0.747 1.00 0.00 N ATOM 102 CA CYS A 10 0.949 -5.645 -0.143 1.00 0.00 C ATOM 103 C CYS A 10 2.276 -6.373 0.025 1.00 0.00 C ATOM 104 O CYS A 10 2.703 -6.643 1.149 1.00 0.00 O ATOM 105 CB CYS A 10 1.149 -4.154 0.158 1.00 0.00 C ATOM 106 SG CYS A 10 -0.359 -3.136 0.019 1.00 0.00 S ATOM 0 H CYS A 10 0.296 -6.405 1.694 1.00 0.00 H new ATOM 0 HA CYS A 10 0.590 -5.744 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.548 -4.052 1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.902 -3.758 -0.524 1.00 0.00 H new ATOM 111 N ASN A 11 2.918 -6.693 -1.084 1.00 0.00 N ATOM 112 CA ASN A 11 4.196 -7.387 -1.060 1.00 0.00 C ATOM 113 C ASN A 11 5.335 -6.384 -0.984 1.00 0.00 C ATOM 114 O ASN A 11 6.386 -6.671 -0.409 1.00 0.00 O ATOM 115 CB ASN A 11 4.371 -8.283 -2.293 1.00 0.00 C ATOM 116 CG ASN A 11 3.483 -9.519 -2.272 1.00 0.00 C ATOM 117 OD1 ASN A 11 3.590 -10.388 -3.137 1.00 0.00 O ATOM 118 ND2 ASN A 11 2.599 -9.611 -1.289 1.00 0.00 N ATOM 0 H ASN A 11 2.573 -6.482 -2.020 1.00 0.00 H new ATOM 0 HA ASN A 11 4.213 -8.023 -0.175 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.152 -7.702 -3.189 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.413 -8.594 -2.362 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.981 -10.420 -1.233 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.537 -8.872 -0.588 1.00 0.00 H new ATOM 125 N THR A 12 5.123 -5.207 -1.570 1.00 0.00 N ATOM 126 CA THR A 12 6.138 -4.164 -1.566 1.00 0.00 C ATOM 127 C THR A 12 6.428 -3.697 -0.142 1.00 0.00 C ATOM 128 O THR A 12 5.544 -3.178 0.549 1.00 0.00 O ATOM 129 CB THR A 12 5.701 -2.947 -2.395 1.00 0.00 C ATOM 130 OG1 THR A 12 4.959 -3.372 -3.546 1.00 0.00 O ATOM 131 CG2 THR A 12 6.915 -2.148 -2.851 1.00 0.00 C ATOM 0 H THR A 12 4.259 -4.956 -2.051 1.00 0.00 H new ATOM 0 HA THR A 12 7.035 -4.596 -2.008 1.00 0.00 H new ATOM 0 HB THR A 12 5.071 -2.317 -1.767 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.001 -3.369 -3.337 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.586 -1.290 -3.437 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.471 -1.801 -1.980 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.558 -2.781 -3.463 1.00 0.00 H new ATOM 139 N PRO A 13 7.670 -3.881 0.325 1.00 0.00 N ATOM 140 CA PRO A 13 8.063 -3.485 1.673 1.00 0.00 C ATOM 141 C PRO A 13 8.004 -1.979 1.876 1.00 0.00 C ATOM 142 O PRO A 13 8.738 -1.220 1.242 1.00 0.00 O ATOM 143 CB PRO A 13 9.505 -3.981 1.802 1.00 0.00 C ATOM 144 CG PRO A 13 9.692 -4.955 0.689 1.00 0.00 C ATOM 145 CD PRO A 13 8.781 -4.496 -0.412 1.00 0.00 C ATOM 0 HA PRO A 13 7.391 -3.904 2.422 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.212 -3.155 1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.672 -4.454 2.770 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.730 -4.974 0.356 1.00 0.00 H new ATOM 0 HG3 PRO A 13 9.441 -5.967 1.008 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.272 -3.783 -1.073 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.445 -5.327 -1.032 1.00 0.00 H new ATOM 153 N GLY A 14 7.119 -1.559 2.762 1.00 0.00 N ATOM 154 CA GLY A 14 6.963 -0.150 3.046 1.00 0.00 C ATOM 155 C GLY A 14 5.665 0.389 2.501 1.00 0.00 C ATOM 156 O GLY A 14 5.289 1.528 2.777 1.00 0.00 O ATOM 0 H GLY A 14 6.501 -2.173 3.293 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.999 0.010 4.124 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.797 0.403 2.613 1.00 0.00 H new ATOM 160 N CYS A 15 4.982 -0.428 1.719 1.00 0.00 N ATOM 161 CA CYS A 15 3.720 -0.018 1.129 1.00 0.00 C ATOM 162 C CYS A 15 2.537 -0.361 2.029 1.00 0.00 C ATOM 163 O CYS A 15 2.317 -1.519 2.387 1.00 0.00 O ATOM 164 CB CYS A 15 3.552 -0.645 -0.251 1.00 0.00 C ATOM 165 SG CYS A 15 4.751 -0.013 -1.467 1.00 0.00 S ATOM 0 H CYS A 15 5.278 -1.374 1.479 1.00 0.00 H new ATOM 0 HA CYS A 15 3.740 1.066 1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.661 -1.726 -0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.541 -0.453 -0.611 1.00 0.00 H new ATOM 170 N THR A 16 1.779 0.666 2.374 1.00 0.00 N ATOM 171 CA THR A 16 0.605 0.527 3.209 1.00 0.00 C ATOM 172 C THR A 16 -0.626 0.291 2.346 1.00 0.00 C ATOM 173 O THR A 16 -0.734 0.839 1.250 1.00 0.00 O ATOM 174 CB THR A 16 0.397 1.785 4.070 1.00 0.00 C ATOM 175 OG1 THR A 16 0.733 2.958 3.312 1.00 0.00 O ATOM 176 CG2 THR A 16 1.247 1.726 5.328 1.00 0.00 C ATOM 0 H THR A 16 1.965 1.625 2.079 1.00 0.00 H new ATOM 0 HA THR A 16 0.755 -0.328 3.868 1.00 0.00 H new ATOM 0 HB THR A 16 -0.652 1.830 4.363 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.107 3.055 2.565 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.083 2.626 5.920 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.969 0.850 5.914 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.300 1.659 5.053 1.00 0.00 H new ATOM 184 N CYS A 17 -1.551 -0.522 2.824 1.00 0.00 N ATOM 185 CA CYS A 17 -2.751 -0.794 2.057 1.00 0.00 C ATOM 186 C CYS A 17 -3.698 0.397 2.081 1.00 0.00 C ATOM 187 O CYS A 17 -3.966 0.987 3.128 1.00 0.00 O ATOM 188 CB CYS A 17 -3.474 -2.042 2.562 1.00 0.00 C ATOM 189 SG CYS A 17 -4.982 -2.450 1.614 1.00 0.00 S ATOM 0 H CYS A 17 -1.496 -0.998 3.724 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.436 -0.974 1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.789 -2.889 2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.741 -1.898 3.609 1.00 0.00 H new ATOM 194 N SER A 18 -4.201 0.720 0.913 1.00 0.00 N ATOM 195 CA SER A 18 -5.136 1.806 0.717 1.00 0.00 C ATOM 196 C SER A 18 -6.049 1.389 -0.420 1.00 0.00 C ATOM 197 O SER A 18 -5.955 1.910 -1.533 1.00 0.00 O ATOM 198 CB SER A 18 -4.396 3.104 0.392 1.00 0.00 C ATOM 199 OG SER A 18 -3.433 3.396 1.395 1.00 0.00 O ATOM 0 H SER A 18 -3.967 0.225 0.052 1.00 0.00 H new ATOM 0 HA SER A 18 -5.714 1.999 1.621 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.904 3.016 -0.577 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.108 3.925 0.314 1.00 0.00 H new ATOM 0 HG SER A 18 -3.410 4.363 1.555 1.00 0.00 H new ATOM 205 N TRP A 19 -6.863 0.371 -0.119 1.00 0.00 N ATOM 206 CA TRP A 19 -7.777 -0.260 -1.071 1.00 0.00 C ATOM 207 C TRP A 19 -8.246 0.682 -2.179 1.00 0.00 C ATOM 208 O TRP A 19 -8.707 1.795 -1.919 1.00 0.00 O ATOM 209 CB TRP A 19 -8.996 -0.848 -0.350 1.00 0.00 C ATOM 210 CG TRP A 19 -9.636 -1.943 -1.142 1.00 0.00 C ATOM 211 CD1 TRP A 19 -9.421 -3.282 -1.010 1.00 0.00 C ATOM 212 CD2 TRP A 19 -10.548 -1.789 -2.234 1.00 0.00 C ATOM 213 NE1 TRP A 19 -10.146 -3.971 -1.950 1.00 0.00 N ATOM 214 CE2 TRP A 19 -10.847 -3.076 -2.714 1.00 0.00 C ATOM 215 CE3 TRP A 19 -11.142 -0.684 -2.851 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.710 -3.286 -3.786 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.991 -0.892 -3.914 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.268 -2.183 -4.373 1.00 0.00 C ATOM 0 H TRP A 19 -6.904 -0.044 0.812 1.00 0.00 H new ATOM 0 HA TRP A 19 -7.205 -1.057 -1.546 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -8.692 -1.234 0.623 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -9.725 -0.059 -0.166 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -8.774 -3.735 -0.273 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -10.160 -4.985 -2.061 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -10.938 0.316 -2.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.931 -4.282 -4.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.450 -0.045 -4.401 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -12.938 -2.313 -5.210 1.00 0.00 H new ATOM 229 N PRO A 20 -8.127 0.234 -3.442 1.00 0.00 N ATOM 230 CA PRO A 20 -7.590 -1.081 -3.787 1.00 0.00 C ATOM 231 C PRO A 20 -6.122 -1.043 -4.198 1.00 0.00 C ATOM 232 O PRO A 20 -5.660 -1.916 -4.925 1.00 0.00 O ATOM 233 CB PRO A 20 -8.446 -1.437 -4.998 1.00 0.00 C ATOM 234 CG PRO A 20 -8.705 -0.128 -5.684 1.00 0.00 C ATOM 235 CD PRO A 20 -8.520 0.967 -4.651 1.00 0.00 C ATOM 0 HA PRO A 20 -7.624 -1.779 -2.951 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -7.928 -2.133 -5.657 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -9.377 -1.917 -4.697 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.018 0.011 -6.519 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -9.714 -0.102 -6.095 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.754 1.680 -4.955 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.439 1.533 -4.497 1.00 0.00 H new ATOM 243 N VAL A 21 -5.400 -0.025 -3.769 1.00 0.00 N ATOM 244 CA VAL A 21 -4.001 0.120 -4.160 1.00 0.00 C ATOM 245 C VAL A 21 -3.058 0.351 -2.982 1.00 0.00 C ATOM 246 O VAL A 21 -3.424 0.947 -1.975 1.00 0.00 O ATOM 247 CB VAL A 21 -3.855 1.274 -5.171 1.00 0.00 C ATOM 248 CG1 VAL A 21 -4.182 0.793 -6.576 1.00 0.00 C ATOM 249 CG2 VAL A 21 -4.775 2.421 -4.786 1.00 0.00 C ATOM 0 H VAL A 21 -5.750 0.710 -3.155 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.710 -0.827 -4.614 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.823 1.624 -5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.074 1.620 -7.278 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.499 -0.010 -6.854 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.207 0.424 -6.605 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.666 3.232 -5.506 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.808 2.074 -4.785 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.512 2.780 -3.791 1.00 0.00 H new ATOM 259 N CYS A 22 -1.832 -0.134 -3.126 1.00 0.00 N ATOM 260 CA CYS A 22 -0.818 0.010 -2.092 1.00 0.00 C ATOM 261 C CYS A 22 -0.129 1.370 -2.196 1.00 0.00 C ATOM 262 O CYS A 22 0.384 1.744 -3.257 1.00 0.00 O ATOM 263 CB CYS A 22 0.204 -1.126 -2.210 1.00 0.00 C ATOM 264 SG CYS A 22 -0.523 -2.783 -1.975 1.00 0.00 S ATOM 0 H CYS A 22 -1.515 -0.634 -3.956 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.299 -0.047 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.675 -1.080 -3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.991 -0.975 -1.471 1.00 0.00 H new ATOM 269 N THR A 23 -0.119 2.105 -1.091 1.00 0.00 N ATOM 270 CA THR A 23 0.503 3.416 -1.039 1.00 0.00 C ATOM 271 C THR A 23 1.884 3.333 -0.408 1.00 0.00 C ATOM 272 O THR A 23 2.125 2.513 0.471 1.00 0.00 O ATOM 273 CB THR A 23 -0.350 4.418 -0.236 1.00 0.00 C ATOM 274 OG1 THR A 23 -0.747 3.834 1.013 1.00 0.00 O ATOM 275 CG2 THR A 23 -1.582 4.836 -1.021 1.00 0.00 C ATOM 0 H THR A 23 -0.541 1.808 -0.211 1.00 0.00 H new ATOM 0 HA THR A 23 0.587 3.767 -2.067 1.00 0.00 H new ATOM 0 HB THR A 23 0.256 5.304 -0.047 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.711 3.656 0.999 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.166 5.543 -0.432 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.276 5.308 -1.955 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.189 3.958 -1.240 1.00 0.00 H new ATOM 283 N ARG A 24 2.782 4.192 -0.843 1.00 0.00 N ATOM 284 CA ARG A 24 4.123 4.219 -0.300 1.00 0.00 C ATOM 285 C ARG A 24 4.476 5.648 0.070 1.00 0.00 C ATOM 286 O ARG A 24 4.256 6.563 -0.717 1.00 0.00 O ATOM 287 CB ARG A 24 5.126 3.666 -1.309 1.00 0.00 C ATOM 288 CG ARG A 24 6.492 3.371 -0.713 1.00 0.00 C ATOM 289 CD ARG A 24 7.409 2.729 -1.738 1.00 0.00 C ATOM 290 NE ARG A 24 7.706 3.633 -2.849 1.00 0.00 N ATOM 291 CZ ARG A 24 8.257 3.242 -3.997 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.522 1.955 -4.207 1.00 0.00 N ATOM 293 NH2 ARG A 24 8.532 4.135 -4.941 1.00 0.00 N ATOM 0 H ARG A 24 2.606 4.882 -1.573 1.00 0.00 H new ATOM 0 HA ARG A 24 4.165 3.590 0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.724 2.751 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.241 4.382 -2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.940 4.295 -0.348 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.382 2.709 0.146 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.339 2.430 -1.255 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.944 1.822 -2.123 1.00 0.00 H new ATOM 0 HE ARG A 24 7.478 4.621 -2.738 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.303 1.265 -3.488 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.944 1.658 -5.087 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.321 5.121 -4.787 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.954 3.835 -5.820 1.00 0.00 H new ATOM 307 N ASN A 25 5.001 5.822 1.275 1.00 0.00 N ATOM 308 CA ASN A 25 5.392 7.133 1.809 1.00 0.00 C ATOM 309 C ASN A 25 4.345 8.231 1.555 1.00 0.00 C ATOM 310 O ASN A 25 4.695 9.395 1.357 1.00 0.00 O ATOM 311 CB ASN A 25 6.789 7.579 1.312 1.00 0.00 C ATOM 312 CG ASN A 25 6.939 7.665 -0.202 1.00 0.00 C ATOM 313 OD1 ASN A 25 7.135 6.655 -0.883 1.00 0.00 O ATOM 314 ND2 ASN A 25 6.848 8.872 -0.737 1.00 0.00 N ATOM 0 H ASN A 25 5.172 5.052 1.922 1.00 0.00 H new ATOM 0 HA ASN A 25 5.449 6.994 2.889 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.015 8.556 1.740 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.534 6.882 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.941 8.991 -1.746 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.685 9.683 -0.141 1.00 0.00 H new ATOM 321 N GLY A 26 3.061 7.866 1.622 1.00 0.00 N ATOM 322 CA GLY A 26 2.000 8.851 1.454 1.00 0.00 C ATOM 323 C GLY A 26 1.350 8.891 0.076 1.00 0.00 C ATOM 324 O GLY A 26 0.455 9.704 -0.148 1.00 0.00 O ATOM 0 H GLY A 26 2.740 6.912 1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.226 8.654 2.196 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.407 9.838 1.673 1.00 0.00 H new